Cheminformatic Tools and Databases for Pharmacology

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1 INNClassRoute (list)PK parameters= Cmax; Tmax; F: bioavailability; t1/2: half-life; VD: volume of distribution; Cl: clearance; PPB: plasma protein binding;(EQN means that value was calculated using VD=(Cl*t1/2)/0.693)Primary Target and PDB code of Protein-Drug complexTargets from DrugCentral Links
CEFTRIAXONE

CEFTRIAXONE


ATC J01DD04
ATC J01DD54
ATC J01DD63

ANTIINFECTIVES
ANTIBIOTIC
ANTIBACTERIAL
CEPHALOSPORINS

INTRAMUSCULAR INTRAVENOUS INJECTION

VD 9.6 LITER

PPB 85 PERCENT

Cl 1 LITER / HOUR (65 KILOGRAM)

HT 7.25 LITER / HOUR

SOLUBILITY IS READILY SOLUBLE IN WATER

GAMMA-GLUTAMYLTRANSPEPTIDASE

PDB 5NZX (CRYSTAL STRUCTURE OF DNA CROSS-LINK REPAIR PROTEIN 1A IN COMPLEX WITH CEFTRIAXONE (ALTERNATIVE SITE))

LIGAND CODE = 9F2 (link to the list of PDB complexes)

Download experimental 3D coordinates of 9F2 with added hydrogens

BACTERIAL PENICILLIN-BINDING PROTEIN INHIBITOR CHEMBL2354204 BACTERIAL PENICILLIN-BINDING PROTEIN P02918 PENICILLIN-BINDING PROTEIN 1A BACTERIA ENZYME PROTEASE SERINE UNCLASSIFIEDEMA

ANSM (in French)

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SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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